ethane;methoxyethane;1-phenacylpyrrole-2-carboxylic acid

C18H25NO4 — CID 123758457

IUPACethane;methoxyethane;1-phenacylpyrrole-2-carboxylic acid
SMILESCC.CCOC.O=C(Cn1cccc1C(=O)O)c1ccccc1
InChIInChI=1S/C13H11NO3.C3H8O.C2H6/c15-12(10-5-2-1-3-6-10)9-14-8-4-7-11(14)13(16)17;1-3-4-2;1-2/h1-8H,9H2,(H,16,17);3H2,1-2H3;1-2H3
InChIKeySVRGCGFQIGWLTE-UHFFFAOYSA-N
MW319.40 g/mol
LogP3.75
Rot. Bonds5

About ethane;methoxyethane;1-phenacylpyrrole-2-carboxylic acid

ethane;methoxyethane;1-phenacylpyrrole-2-carboxylic acid (PubChem CID 123758457) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is ethane;methoxyethane;1-phenacylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Nameethane;methoxyethane;1-phenacylpyrrole-2-carboxylic acid
PubChem CID123758457
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Nameethane;methoxyethane;1-phenacylpyrrole-2-carboxylic acid
SMILESCC.CCOC.O=C(Cn1cccc1C(=O)O)c1ccccc1
InChIInChI=1S/C13H11NO3.C3H8O.C2H6/c15-12(10-5-2-1-3-6-10)9-14-8-4-7-11(14)13(16)17;1-3-4-2;1-2/h1-8H,9H2,(H,16,17);3H2,1-2H3;1-2H3
InChIKeySVRGCGFQIGWLTE-UHFFFAOYSA-N
XLogP3.75
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-phenacylpyrrole-2-carboxylic acid
CID 58406327
1-[2-(1-methoxybutan-2-ylamino)-2-oxoethyl]pyrrole-2-carboxylic acid
CID 79325278
(1-ethylpyrrol-2-yl)-phenylmethanone
CID 23048985
1-decylpyrrole-2-carboxylic acid
CID 79103270
3-methoxy-1-phenylpropan-1-one
CID 10942788
1-[2-[ethyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]pyrrole-2-carboxylic acid
CID 79324543
1-[2-[bis(2-amino-2-oxoethyl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid
CID 79324985
1-[2-(4-methoxyphenyl)-2-oxoethyl]pyridin-2-one
CID 3613551
1-[2-(3,4-dimethylpyrrolidin-1-yl)-2-oxoethyl]pyrrole-2-carboxylic acid
CID 79325282
1-[2-(2-ethylazepan-1-yl)-2-oxoethyl]pyrrole-2-carboxylic acid
CID 104691186
1-[2-[methyl(2-pyridin-4-ylethyl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid
CID 79323921
1-[2-(2,6-dimethylanilino)-2-oxoethyl]pyrrole-2-carboxylic acid
CID 79325397

Frequently Asked Questions

What is the IUPAC name of ethane;methoxyethane;1-phenacylpyrrole-2-carboxylic acid?
The IUPAC name of ethane;methoxyethane;1-phenacylpyrrole-2-carboxylic acid (CID 123758457) is ethane;methoxyethane;1-phenacylpyrrole-2-carboxylic acid.
What is the SMILES notation for ethane;methoxyethane;1-phenacylpyrrole-2-carboxylic acid?
The canonical SMILES for ethane;methoxyethane;1-phenacylpyrrole-2-carboxylic acid is CC.CCOC.O=C(Cn1cccc1C(=O)O)c1ccccc1.
What is the InChIKey of ethane;methoxyethane;1-phenacylpyrrole-2-carboxylic acid?
The InChIKey is SVRGCGFQIGWLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO3.C3H8O.C2H6/c15-12(10-5-2-1-3-6-10)9-14-8-4-7-11(14)13(16)17;1-3-4-2;1-2/h1-8H,9H2,(H,16,17);3H2,1-2H3;1-2H3.
What are the key properties of ethane;methoxyethane;1-phenacylpyrrole-2-carboxylic acid?
ethane;methoxyethane;1-phenacylpyrrole-2-carboxylic acid has a molecular weight of 319.40 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methoxyethane;1-phenacylpyrrole-2-carboxylic acid is sourced from PubChem (CID 123758457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).